************ The 1st Lab Seminar ***************************************

Title : 
Parameter optimization in molecular dynamics simulations using a genetic 
algorithm

L. Angibaub, L. Briquet, P. Philipp, T. Wirtz, J. Kieffer,
Nuclear Instruments and Methods in Physics Research B 269 (2011) 1559

Speaker : Takuya Okamoto

Date : Fri. Jun. 8th, 1:30 pm

Abstract
In this work, we introduce a genetic algorithm for the parameterization 
of the reactive force field developed by Kieffer. This potential 
includes directional covalent bonds and dispersion terms. Important 
features of this force field for simulating systems that undergo 
significant structural reorganization are (i) the ability to account for 
the redistribution of electron density upon ionization, formation, or 
breaking of bonds, through a charge transfer term, and(ii) the fact that 
the angular constraints dynamically adjust when a change in the 
coordination number of an atom occurs.In this paper, we present the 
implementation of the genetic algorithm into the existing code as well 
as the algorithm efficiency and preliminary results on Si?Si force field 
optimization. The parameters obtained by this method will be compared to 
existing parameter sets obtained by a trial- and-error process.


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